GENERAL INFO

Title: 000154617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 1 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1255.25808651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2771 1.6256 0.0475 4.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9733 -114.9636 -111.8470 16.1200 -0.0502 -0.1744

JOB |

Energies

Energy Value Units
SCF Done: -1255.25808967 Eh
Zero-point correction 0.164410 Eh
Thermal correction to Energy 0.179852 Eh
Thermal correction to Enthalpy 0.180796 Eh
Thermal correction to Gibbs Free Energy 0.119066 Eh
Sum of electronic and zero-point Energies -1255.093679 Eh
Sum of electronic and thermal Energies -1255.078237 Eh
Sum of electronic and thermal Enthalpies -1255.077293 Eh
Sum of electronic and thermal Free Energies -1255.139024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2411 -1.7182 0.0082 4.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8141 -115.8630 -111.8485 15.8537 -0.0619 0.0076

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